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Electronic states of hydrogen atom in tetrahedral and similar polyhedral cavities
Author(s) -
Pupyshev Vladimir I.
Publication year - 2011
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22733
Subject(s) - tetrahedron , octahedron , polyhedron , atom (system on chip) , hydrogen atom , hydrogen , crystallography , atomic physics , chemistry , molecular physics , physics , quantum mechanics , crystal structure , geometry , group (periodic table) , mathematics , computer science , embedded system
Abstract Electronic states of an atomic particle situated inside an impenetrable cavity of a simple polyhedral form are studied. The numerical method used here for calculations and its theoretical backgrounds are presented. Numerical estimates for the energy levels of a hydrogen atom inside impenetrable cavities of a tetrahedral, cubic, or more complex shape corresponding to truncated polyhedrons are described. The state ordering of the lowest electronic states for confined hydrogen atom, associated with 1 s –3 d ‐states of a free system, is studied with special attention to the role of the vertexes in tetrahedral cavities. Some details of the state ordering for tetrahedral, octahedral, cubic, and some other polyhedral cavities are analyzed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem, 2011